1-N-(2-methylpropyl)-4-(morpholine-4-sulfonyl)benzene-1,2-diamine

• ChemBase ID: 232450
• Molecular Formular: C14H23N3O3S
• Molecular Mass: 313.41572
• Monoisotopic Mass: 313.14601261
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(NCC(C)C)cc1)N
• Canonical SMILES: CC(CNc1ccc(cc1N)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C14H23N3O3S/c1-11(2)10-16-14-4-3-12(9-13(14)15)21(18,19)17-5-7-20-8-6-17/h3-4,9,11,16H,5-8,10,15H2,1-2H3
• InChIKey: PKINEYBHSHYABH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-N-(2-methylpropyl)-4-(morpholine-4-sulfonyl)benzene-1,2-diamine
• IUPAC Traditional name: 1-N-(2-methylpropyl)-4-(morpholine-4-sulfonyl)benzene-1,2-diamine
• Synonyms: N*1*-Isobutyl-4-(morpholine-4-sulfonyl)-benzene-1,2-diamine

Database IDs

• MDL Number: MFCD04613024
• PubChem SID: 164288360
• PubChem CID: 3709815

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.692103
• LogD (pH = 7.4): 0.6962307
• Log P: 0.69628364
• Molar Refractivity: 85.7222 cm^3
• Polarizability: 32.606056 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.702

Product Information

• Purity: 95%